PubChemLite - Schembl3746516 (C23H25FN4O6S2)

Structural Information

Molecular Formula

SMILES

CCC1(CN(C(=O)C(=C1O)C2=NS(=O)(=O)C3=C(N2)C=CC(=C3)NS(=O)(=O)C)CC4=CC=C(C=C4)F)C

InChI

InChI=1S/C23H25FN4O6S2/c1-4-23(2)13-28(12-14-5-7-15(24)8-6-14)22(30)19(20(23)29)21-25-17-10-9-16(26-35(3,31)32)11-18(17)36(33,34)27-21/h5-11,26,29H,4,12-13H2,1-3H3,(H,25,27)

InChIKey

IUZFONGEAJFAPS-UHFFFAOYSA-N

Compound name

N-[3-[3-ethyl-1-[(4-fluorophenyl)methyl]-4-hydroxy-3-methyl-6-oxo-2H-pyridin-5-yl]-1,1-dioxo-4H-1lambda6,2,4-benzothiadiazin-7-yl]methanesulfonamide

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	537.12721	217.0
[M+Na]+	559.10915	225.2
[M-H]-	535.11265	218.4
[M+NH4]+	554.15375	221.8
[M+K]+	575.08309	217.6
[M+H-H2O]+	519.11719	208.0
[M+HCOO]-	581.11813	218.0
[M+CH3COO]-	595.13378	241.7
[M+Na-2H]-	557.09460	221.4
[M]+	536.11938	219.3
[M]-	536.12048	219.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

537.12721

217.0

[M+Na]+

559.10915

225.2

[M-H]-

535.11265

218.4

[M+NH4]+

554.15375

221.8

[M+K]+

575.08309

217.6

[M+H-H2O]+

519.11719

208.0

[M+HCOO]-

581.11813

218.0

[M+CH3COO]-

595.13378

241.7

[M+Na-2H]-

557.09460

221.4

[M]+

536.11938

219.3

[M]-

536.12048

219.3

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Schembl3746516

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe